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148214-90-8 molecular structure
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rel-tert-butyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate

ChemBase ID: 810424
Molecular Formular: C9H18N2O3
Molecular Mass: 202.25082
Monoisotopic Mass: 202.13174245
SMILES and InChIs

SMILES:
N1(C[C@H]([C@@H](C1)O)N)C(=O)OC(C)(C)C
Canonical SMILES:
O[C@@H]1CN(C[C@H]1N)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5,10H2,1-3H3/t6-,7-/m1/s1
InChIKey:
MOZOQDNRVPHFOO-RNFRBKRXSA-N

Cite this record

CBID:810424 http://www.chembase.cn/molecule-810424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-tert-butyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate
IUPAC Traditional name
rel-tert-butyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate
Synonyms
TRANS-3-AMINO-1-BOC-4-HYDROXYPYRROLIDINE
CAS Number
148214-90-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28953 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28953 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.175874  H Acceptors
H Donor LogD (pH = 5.5) -3.2971327 
LogD (pH = 7.4) -1.8633006  Log P -0.44876203 
Molar Refractivity 51.302 cm3 Polarizability 20.672314 Å3
Polar Surface Area 75.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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